1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid

C40H42N4O8S — CID 146255426

About 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid

1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 146255426) has the molecular formula C40H42N4O8S and a molecular weight of 738.86 g/mol. Its IUPAC name is 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid
• PubChem CID: 146255426
• Molecular Formula: C40H42N4O8S
• Molecular Weight: 738.86 g/mol
• Exact Mass: 738.27
• IUPAC Name: 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid
• SMILES: O=C(c1ccc(CNS(=O)(=O)CCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
• InChI: InChI=1S/C40H42N4O8S/c45-34-16-14-32(33-15-17-36(47)43-37(33)34)35(46)26-41-24-28-8-6-27(7-9-28)18-23-53(51,52)42-25-29-10-12-30(13-11-29)38(48)44-21-19-40(20-22-44,39(49)50)31-4-2-1-3-5-31/h1-17,35,41-42,45-46H,18-26H2,(H,43,47)(H,49,50)/t35-/m0/s1
• InChIKey: FIIMQYUFPQZUGK-DHUJRADRSA-N
• XLogP: 3.98
• TPSA: 189.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.86
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid (CID 146255426) is 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid is O=C(c1ccc(CNS(=O)(=O)CCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1.

What is the InChIKey of 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid?

The InChIKey is FIIMQYUFPQZUGK-DHUJRADRSA-N. The full InChI is InChI=1S/C40H42N4O8S/c45-34-16-14-32(33-15-17-36(47)43-37(33)34)35(46)26-41-24-28-8-6-27(7-9-28)18-23-53(51,52)42-25-29-10-12-30(13-11-29)38(48)44-21-19-40(20-22-44,39(49)50)31-4-2-1-3-5-31/h1-17,35,41-42,45-46H,18-26H2,(H,43,47)(H,49,50)/t35-/m0/s1.

What are the key properties of 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid?

1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 738.86 g/mol, XLogP of 3.98, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 146255426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).